Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

Datta, Sujoy; Singh, Prashant; Jana, Debnarayan; Chaudhuri, Chhanda Basu; Harbola, Manoj K.; Johnson, Duane D.; Mookerjee, Abhijit

doi:10.1016/j.carbon.2020.04.008

Cited by 27 publications

(15 citation statements)

References 67 publications

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“…The TM-TPSS scheme [94], in which the TM exchange is mixed with TPSS correlation, performs best among the semi-local functionals but considering both the lattice constant and bulk modulus calculation, PBEsol may be the best choice. Here, we should mention that vLB-NMTO which is a potential only exchange correction to LDA have provided excellent lattice constant and bulk moduli matchings for C 3 N 4 polymorphs [14] and also for group Iv and III-V semiconductors [22]. This is an important finding as a semi-local correction which performs good for both structural and electronic structural calculations is still an open challenge.…”

Section: Bulk Modulimentioning

confidence: 69%

“…Now, for even 𝑁 numbered electronic system, forming closed shells, we can define the Fermi hole using the spinless reduced density matrix using Eq. [14] and [15] as:…”

Section: Hartree -Fock -Slater Equationmentioning

confidence: 99%

“…[24] using Eq. [14] & 15) the Fermi exchange hole 𝜌 𝑥 (r, r ) can be expressed in term of first order density matrix. Fermi hole is highly delocalized.…”

Section: Meta-ggamentioning

confidence: 99%

“…Thus, the new era of green energy materials becomes highly dependent on the band-alignment calculation. From three and two dimensional traditional semiconductors like silicon and graphene to relatively new materials C 3 N 4 , silicene, germanene, whenever the exact prediction of work-function is needed, HSE hybrid function is a natural choice for such studies and proved to match the experimental values almost exactly [13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

“…Usng this vLB-FP-NMTO method Datta et al have showed improvement in finding the structural properties and band gaps for orthodox group IV and group III-V materials [22]. This method is further applied on carbon nitrides (C 3 N 4 ) polymorphs and it helped to identify the 𝛾-C 3 N 4 as a better candidate for photocatalysis [14].…”

Section: Introductionmentioning

confidence: 99%

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Semiconductor Physics: A Density Functional Journey

Datta¹,

Jana²

2020

Preprint

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The journey of theoretical study of semiconductors is reviewed in nonconventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest Local density approximations (LDA) to the most recent developments of semi-local corrections [Generalised Gradient Approximation (GGA), Meta-GGAs], Hybrid functionals and Orbital dependent methodologies are discussed in detail. During this discussion, we have defined the relevant and widely used terms in methodological and applicational DFT. To showcase the performance of DFT, results obtained via different approximations are compared. We indicate the success of semilocal approximations in structural properties prediction. We also show how less computationally costly but withstand architecture of some semi-local DFT methods can solve the long riddle of bandgap underestimation. In semiconductor physics, the importance of not only the band structure prediction, but also proper calculation of Fermi energy and exact finding of band alignment is argued. This provides the guideline for the proper choice of methods for investigation of structural, electronic and optical properties. The comparison of Fermi energy dependent properties can channelize the theoretical studies on modern age environment-friendly researches on semiconductors, like artificial photocatalysis, energy efficient opto-electronic devices, etc. This prescription on proper choice of DFT method is potential competent to complement the experimental findings as well as can open up a pathway of advanced semiconducting material discoveries.

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Section: Bulk Modulimentioning

confidence: 69%

“…Now, for even 𝑁 numbered electronic system, forming closed shells, we can define the Fermi hole using the spinless reduced density matrix using Eq. [14] and [15] as:…”

Section: Hartree -Fock -Slater Equationmentioning

confidence: 99%

“…[24] using Eq. [14] & 15) the Fermi exchange hole 𝜌 𝑥 (r, r ) can be expressed in term of first order density matrix. Fermi hole is highly delocalized.…”

Section: Meta-ggamentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Semiconductor Physics: A Density Functional Journey

Datta¹,

Jana²

2020

Preprint

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Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN₄ Tetrahedra

Laniel,

Trybel,

Aslandukov

et al. 2023

Advanced Materials

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Carbon nitrides featuring 3D frameworks of CN4 tetrahedra were identified as one of the great aspirations of materials science, expected to have a hardness greater than or comparable to diamond. After more than three decades of efforts to synthesize them, no unambiguous evidence of their existence has been delivered. Here, we report the high‐pressure high‐temperature synthesis of three carbon‐nitrogen compounds, tI14‐C3N4, hP126‐C3N4, and tI24‐CN2, in laser‐heated diamond anvil cells. Their structures were solved and refined using synchrotron single‐crystal X‐ray diffraction. Physical properties investigations showed that these strongly covalently bonded materials, ultra‐incompressible and superhard, also possess high energy density, piezoelectric, and photoluminescence properties. The novel carbon nitrides are unique among high‐pressure materials, as being produced above 100 GPa they are recoverable in air at ambient conditions.This article is protected by copyright. All rights reserved

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Harnessing of 2D Carbon-Based Heterostructures as a Photocatalyst Towards Wastewater Treatment

Mandal,

Jana

2023

Materials Horizons: From Nature to Nanomaterials

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Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

Cited by 27 publications

References 67 publications

Semiconductor Physics: A Density Functional Journey

Semiconductor Physics: A Density Functional Journey

Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN₄ Tetrahedra

Harnessing of 2D Carbon-Based Heterostructures as a Photocatalyst Towards Wastewater Treatment

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Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs

Cited by 27 publications

References 67 publications

Semiconductor Physics: A Density Functional Journey

Semiconductor Physics: A Density Functional Journey

Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN4 Tetrahedra

Harnessing of 2D Carbon-Based Heterostructures as a Photocatalyst Towards Wastewater Treatment

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Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN₄ Tetrahedra